lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;manganese(2+);oxolane;pyridine

C62H79LiMnN4O4 — CID 139131752

IUPAClithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;manganese(2+);oxolane;pyridine
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Cc1cc(C)c(-c2ccc(C(C)(c3ccc(-c4c(C)cc(C)cc4C)[n-]3)c3ccc(-c4c(C)cc(C)cc4C)[n-]3)[n-]2)c(C)c1.[Li+].[Mn+2].c1ccncc1
InChIInChI=1S/C41H42N3.C5H5N.4C4H8O.Li.Mn/c1-23-17-26(4)38(27(5)18-23)32-11-14-35(42-32)41(10,36-15-12-33(43-36)39-28(6)19-24(2)20-29(39)7)37-16-13-34(44-37)40-30(8)21-25(3)22-31(40)9;1-2-4-6-5-3-1;4*1-2-4-5-3-1;;/h11-22H,1-10H3;1-5H;4*1-4H2;;/q-3;;;;;;+1;+2
InChIKeyASCWGBSZJVLPJF-UHFFFAOYSA-N
MW1006.22 g/mol
LogP10.96
Rot. Bonds6

About lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;manganese(2+);oxolane;pyridine

lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;manganese(2+);oxolane;pyridine (PubChem CID 139131752) has the molecular formula C62H79LiMnN4O4 and a molecular weight of 1006.22 g/mol. Its IUPAC name is lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;manganese(2+);oxolane;pyridine.

Molecular Properties

Compound Namelithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;manganese(2+);oxolane;pyridine
PubChem CID139131752
Molecular FormulaC62H79LiMnN4O4
Molecular Weight1006.22 g/mol
Exact Mass1005.56
IUPAC Namelithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;manganese(2+);oxolane;pyridine
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Cc1cc(C)c(-c2ccc(C(C)(c3ccc(-c4c(C)cc(C)cc4C)[n-]3)c3ccc(-c4c(C)cc(C)cc4C)[n-]3)[n-]2)c(C)c1.[Li+].[Mn+2].c1ccncc1
InChIInChI=1S/C41H42N3.C5H5N.4C4H8O.Li.Mn/c1-23-17-26(4)38(27(5)18-23)32-11-14-35(42-32)41(10,36-15-12-33(43-36)39-28(6)19-24(2)20-29(39)7)37-16-13-34(44-37)40-30(8)21-25(3)22-31(40)9;1-2-4-6-5-3-1;4*1-2-4-5-3-1;;/h11-22H,1-10H3;1-5H;4*1-4H2;;/q-3;;;;;;+1;+2
InChIKeyASCWGBSZJVLPJF-UHFFFAOYSA-N
XLogP10.96
TPSA92.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.22
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;manganese(2+);oxolane;pyridine?
The IUPAC name of lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;manganese(2+);oxolane;pyridine (CID 139131752) is lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;manganese(2+);oxolane;pyridine.
What is the SMILES notation for lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;manganese(2+);oxolane;pyridine?
The canonical SMILES for lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;manganese(2+);oxolane;pyridine is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Cc1cc(C)c(-c2ccc(C(C)(c3ccc(-c4c(C)cc(C)cc4C)[n-]3)c3ccc(-c4c(C)cc(C)cc4C)[n-]3)[n-]2)c(C)c1.[Li+].[Mn+2].c1ccncc1.
What is the InChIKey of lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;manganese(2+);oxolane;pyridine?
The InChIKey is ASCWGBSZJVLPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N3.C5H5N.4C4H8O.Li.Mn/c1-23-17-26(4)38(27(5)18-23)32-11-14-35(42-32)41(10,36-15-12-33(43-36)39-28(6)19-24(2)20-29(39)7)37-16-13-34(44-37)40-30(8)21-25(3)22-31(40)9;1-2-4-6-5-3-1;4*1-2-4-5-3-1;;/h11-22H,1-10H3;1-5H;4*1-4H2;;/q-3;;;;;;+1;+2.
What are the key properties of lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;manganese(2+);oxolane;pyridine?
lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;manganese(2+);oxolane;pyridine has a molecular weight of 1006.22 g/mol, XLogP of 10.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;manganese(2+);oxolane;pyridine is sourced from PubChem (CID 139131752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).